71378740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 16 16 17 18 18 19 17 13 13 13 12 18 14 15 9 10 14 15 11 20 21 12 22 23 13 24 25 16 17 26 19 19 27 28 1 1 1 1 2 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5.732 3.134 2.134 4.134 5.732 2 6 4 4 4 3.134 4.866 3.134 3 5 4.866 5.732 6.5981 6.5981 4.212 4.6106 3.788 3.3894 2.9219 2.5234 4.3291 7.135 7.135 3.75 -3.75 -2.75 -2.75 0.75 -0.25 -0.25 -0.25 -1.25 0.75 -1.75 1.25 -2.75 -0.25 -0.25 2.25 2.75 1.25 2.25 -1.8326 -1.1423 1.3326 0.6423 -1.1674 -1.8577 2.56 0.94 2.56 8 8 8 8 8 8 5 5 12 16 17 18 12 18 16 17 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07301800400000000000000000000000000000000002C0000000000000000018000001D02000000000E0AC116343C8092081000B0053467440082802031072008D82038669808A062C19391842008608000C8C80F1080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloro-2-pyridyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloropyridin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloropyridin-2-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloranylpyridin-2-yl)methyl]-2-[3,3,3-tris(fluoranyl)propyl]propanedinitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-chloro-2-pyridyl)methyl]-2-(3,3,3-trifluoropropyl)malononitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9ClF3N3/c13-9-1-4-19-10(5-9)6-11(7-17,8-18)2-3-12(14,15)16/h1,4-5H,2-3,6H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LOWPXCVOFYQDBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.0437095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9ClF3N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CN=C(C=C1Cl)CC(CCC(F)(F)F)(C#N)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CN=C(C=C1Cl)CC(CCC(F)(F)F)(C#N)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.0437095 19 0 0 0 0 0 0 0 1 -1